Evi Gkeka
banner
evigkeka.bsky.social
Evi Gkeka
@evigkeka.bsky.social
Molecular modeler @Sanofi, #AppliedMathematics, #MolecularSimulations and #DrugDesign. Tango dancer and world traveler.
Pinned
Really happy to have contributed to this perspective on computational hit finding approaches! Great team work with Steven Jerome, Fredrik Svensson, Carlos Roca Magadán and Marcel de Groot. #jmedchem #cadd #compchem
pubs.acs.org/doi/10.1021/...
Computational Hit Finding: An Industry Perspective
Computational hit finding, particularly virtual screening, has been a mainstay of drug discovery campaigns for decades, providing a cost-efficient complement to wet experiments. Innovation in this spa...
pubs.acs.org
On the train back from the #CECAM workshop ‘RNA modeling across scales’. Big thanks to the organisers @bussilab.org, @magistratolab.bsky.social and @marcodevivo.bsky.social for the opportunity to present our two innovative approaches with @bonomimax.bsky.social: #HARIBOSS and #SHAMAN!
May 23, 2025 at 2:25 PM
Really happy to have contributed to this perspective on computational hit finding approaches! Great team work with Steven Jerome, Fredrik Svensson, Carlos Roca Magadán and Marcel de Groot. #jmedchem #cadd #compchem
pubs.acs.org/doi/10.1021/...
Computational Hit Finding: An Industry Perspective
Computational hit finding, particularly virtual screening, has been a mainstay of drug discovery campaigns for decades, providing a cost-efficient complement to wet experiments. Innovation in this spa...
pubs.acs.org
May 21, 2025 at 9:11 PM
Reposted by Evi Gkeka
Our integrative approach using #MD and #cryoEM data to construct structural ensembles of #RNA just published on @natcomms.bsky.social doi.org/10.1038/s414... Lead by Elisa Posani, with @magistratolab.bsky.social @bonomimax.bsky.social @pjanos.bsky.social @navtejtoor.bsky.social and Daniel Haack 🎉
May 16, 2025 at 9:16 AM
Reposted by Evi Gkeka
📢 Our article calling for a #FAIR database for #MolecularDynamics simulation data has now been peer-reviewed and published in @naturemethods.bsky.social

📖 Read it here: rdcu.be/ef6YX

📝 Support the statement: bit.ly/3zVS3qm

#MDDB #FAIRdata #collaboration
April 4, 2025 at 8:09 AM
Reposted by Evi Gkeka
The paper describing our community effort to collect and organize #plumed tutorials has been published in the Journal of Chemical Physics, as part of the Michele Parrinello Festschrift! doi.org/10.1063/5.02...
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes
doi.org
March 4, 2025 at 2:13 PM
Reposted by Evi Gkeka
This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.
📢Important announcement! Today, the @asapdiscovery.bsky.social consortium disclosed the structure of our preclinical candidate, ASAP-0017445, a promising broad-spectrum antiviral with potent activity against SARS-CoV2 and other viruses belonging to the same family. (1/10)
March 25, 2025 at 7:47 PM
Reposted by Evi Gkeka
A single chemist might guess—but can a collective outsmart AI in drug discovery?

In our recent study at Sanofi (J. Med. Chem.), 92 researchers put collective intelligence to the test against AI models on lead optimization tasks.

The results? Click below!
pubs.acs.org/doi/full/10....
Harnessing Medicinal Chemical Intuition from Collective Intelligence
Over the past decade, collective intelligence, i.e., the intelligence that emerges from collective efforts, has transformed complex problem-solving and decision-making. In drug discovery, decision-making often relies on medicinal chemistry intuition. The present study explores the application of collective intelligence in drug discovery, focusing on lead optimization. Ninety-two Sanofi researchers with diverse expertise participated anonymously in an exercise centered on ADMET-related questions. Their feedback was used to build a collective intelligence agent, which was compared to an artificial intelligence model. The study led to three major conclusions: first, collective intelligence improves decision-making in optimizing ADMET endpoints, compared to individual decisions. Second, collective intelligence outperforms artificial intelligence for all other endpoints but hERG inhibition. Finally, we observe complementarity between collective human and artificial intelligence. Overall, this research highlights the potential of collective intelligence in drug discovery and the importance of a synergistic approach combining human and artificial intelligence in project decision making.
pubs.acs.org
March 12, 2025 at 1:39 PM
Really proud of our most recent publication that leverages the power of medicinal chemistry intuition and collective intelligence pubs.acs.org/doi/10.1021/...
Harnessing Medicinal Chemical Intuition from Collective Intelligence
Over the past decade, collective intelligence, i.e., the intelligence that emerges from collective efforts, has transformed complex problem-solving and decision-making. In drug discovery, decision-mak...
pubs.acs.org
March 11, 2025 at 9:38 PM